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Compound Detail

CHEMBL29077

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COc1ccc(/C=C2\CCCCCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29077
Phase Preclinical
Structure Type MOL
InChI Key XKNSEAKHAWMCQK-ACCUITESSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
3.61
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18O2
MW 230.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.20

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
10212121 10.1021/jm9806695 Tumor Cell line 1

Data from ChEMBL 36 via Core Engine